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PUBCHEM-ZINC00506031

MMsINC code: MMs02695205

Type: Neutral
Formula: C15H14N4S2
SMILES:   S(Cc1nc2n(c1)C=CC=C2)C(=S)NCc1cccnc1
InChI:   InChI=1/C15H14N4S2/c20-15(17-9-12-4-3-6-16-8-12)21-11-13-10-19-7-2-1-5-14(19)18-13/h1-8,10H,9,11H2,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -3.70733  SlogP: 3.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478756  Sterimol/B1: 2.75343  Sterimol/B2: 3.11328  Sterimol/B3: 4.93829
  Sterimol/B4: 5.02426  Sterimol/L: 18.6443 
 
 Surface and Volume Properties
  Accessible surface: 574.567  Positive charged surface: 324.585  Negative charged surface: 249.982  Volume: 287.5
  Hydrophobic surface: 408.481  Hydrophilic surface: 166.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.